4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine

C16H10ClN3S — CID 20735824

IUPAC4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine
SMILESC#CSc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccncc1
InChIInChI=1S/C16H10ClN3S/c1-2-21-16-14(11-7-9-18-10-8-11)15(19-20-16)12-3-5-13(17)6-4-12/h1,3-10H,(H,19,20)
InChIKeyWPLDHNADGXXPHX-UHFFFAOYSA-N
MW311.80 g/mol
LogP4.47
Rot. Bonds3

About 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine

4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine (PubChem CID 20735824) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine
PubChem CID20735824
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC Name4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine
SMILESC#CSc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccncc1
InChIInChI=1S/C16H10ClN3S/c1-2-21-16-14(11-7-9-18-10-8-11)15(19-20-16)12-3-5-13(17)6-4-12/h1,3-10H,(H,19,20)
InChIKeyWPLDHNADGXXPHX-UHFFFAOYSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine (CID 20735824) is 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine is C#CSc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccncc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine?
The InChIKey is WPLDHNADGXXPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c1-2-21-16-14(11-7-9-18-10-8-11)15(19-20-16)12-3-5-13(17)6-4-12/h1,3-10H,(H,19,20).
What are the key properties of 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine?
4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine has a molecular weight of 311.80 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-3-ethynylsulfanyl-1H-pyrazol-4-yl]pyridine is sourced from PubChem (CID 20735824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).